1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid

C38H58N6O6S2 — CID 157177602

IUPAC1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid
SMILESNC(=NOC12CC3CC(CC(C3)C1)C2)N(OC12CC3CC(CC(C3)C1)C2)C(=O)S.NC(=NOC12CCC(CC1)C2)N(OC12CCC(CC1)C2)C(=O)S
InChIInChI=1S/C22H33N3O3S.C16H25N3O3S/c23-19(24-27-21-7-13-1-14(8-21)3-15(2-13)9-21)25(20(26)29)28-22-10-16-4-17(11-22)6-18(5-16)12-22;17-13(18-21-15-5-1-11(9-15)2-6-15)19(14(20)23)22-16-7-3-12(10-16)4-8-16/h13-18H,1-12H2,(H2,23,24)(H,26,29);11-12H,1-10H2,(H2,17,18)(H,20,23)
InChIKeyAOETWQKFYOBVRN-UHFFFAOYSA-N
MW759.05 g/mol
LogP7.64
Rot. Bonds8

About 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid

1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid (PubChem CID 157177602) has the molecular formula C38H58N6O6S2 and a molecular weight of 759.05 g/mol. Its IUPAC name is 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid.

Molecular Properties

Compound Name1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid
PubChem CID157177602
Molecular FormulaC38H58N6O6S2
Molecular Weight759.05 g/mol
Exact Mass758.39
IUPAC Name1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid
SMILESNC(=NOC12CC3CC(CC(C3)C1)C2)N(OC12CC3CC(CC(C3)C1)C2)C(=O)S.NC(=NOC12CCC(CC1)C2)N(OC12CCC(CC1)C2)C(=O)S
InChIInChI=1S/C22H33N3O3S.C16H25N3O3S/c23-19(24-27-21-7-13-1-14(8-21)3-15(2-13)9-21)25(20(26)29)28-22-10-16-4-17(11-22)6-18(5-16)12-22;17-13(18-21-15-5-1-11(9-15)2-6-15)19(14(20)23)22-16-7-3-12(10-16)4-8-16/h13-18H,1-12H2,(H2,23,24)(H,26,29);11-12H,1-10H2,(H2,17,18)(H,20,23)
InChIKeyAOETWQKFYOBVRN-UHFFFAOYSA-N
XLogP7.64
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.05
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid?
The IUPAC name of 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid (CID 157177602) is 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid.
What is the SMILES notation for 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid?
The canonical SMILES for 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid is NC(=NOC12CC3CC(CC(C3)C1)C2)N(OC12CC3CC(CC(C3)C1)C2)C(=O)S.NC(=NOC12CCC(CC1)C2)N(OC12CCC(CC1)C2)C(=O)S.
What is the InChIKey of 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid?
The InChIKey is AOETWQKFYOBVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S.C16H25N3O3S/c23-19(24-27-21-7-13-1-14(8-21)3-15(2-13)9-21)25(20(26)29)28-22-10-16-4-17(11-22)6-18(5-16)12-22;17-13(18-21-15-5-1-11(9-15)2-6-15)19(14(20)23)22-16-7-3-12(10-16)4-8-16/h13-18H,1-12H2,(H2,23,24)(H,26,29);11-12H,1-10H2,(H2,17,18)(H,20,23).
What are the key properties of 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid?
1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid has a molecular weight of 759.05 g/mol, XLogP of 7.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyloxy-[N'-(1-adamantyloxy)carbamimidoyl]carbamothioic S-acid;1-bicyclo[2.2.1]heptanyloxy-[N'-(1-bicyclo[2.2.1]heptanyloxy)carbamimidoyl]carbamothioic S-acid is sourced from PubChem (CID 157177602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).