bis(1-adamantyl)carbamodithioic acid

C21H31NS2 — CID 87475777

IUPACbis(1-adamantyl)carbamodithioic acid
SMILESS=C(S)N(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NS2/c23-19(24)22(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H,23,24)
InChIKeyTXPKDJDOJQWDND-UHFFFAOYSA-N
MW361.62 g/mol
LogP5.44
Rot. Bonds2

About bis(1-adamantyl)carbamodithioic acid

bis(1-adamantyl)carbamodithioic acid (PubChem CID 87475777) has the molecular formula C21H31NS2 and a molecular weight of 361.62 g/mol. Its IUPAC name is bis(1-adamantyl)carbamodithioic acid.

Molecular Properties

Compound Namebis(1-adamantyl)carbamodithioic acid
PubChem CID87475777
Molecular FormulaC21H31NS2
Molecular Weight361.62 g/mol
Exact Mass361.19
IUPAC Namebis(1-adamantyl)carbamodithioic acid
SMILESS=C(S)N(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NS2/c23-19(24)22(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H,23,24)
InChIKeyTXPKDJDOJQWDND-UHFFFAOYSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(1-adamantyl)guanidine
CID 18783168
1-adamantylcarbamodithioic acid
CID 71677626
2-(1-adamantyl)ethoxymethanedithioic acid
CID 71681530
1-(1-adamantyl)-1-propylthiourea
CID 87366146
1-bicyclo[2.2.1]heptanyl-(1-bicyclo[2.2.1]heptanylamino)carbamodithioic acid
CID 87473159
N-(1-adamantyl)-N-fluoroacetamide
CID 154140531
N-(1-adamantyl)-N-(3-amino-3-sulfanylidenepropyl)acetamide
CID 82104197
N-(1-adamantyl)-N-nitronitramide
CID 14873925
2-[1-adamantyl(hydroxy)amino]acetic acid
CID 87257505
1-adamantylmethanol;hydrochloride
CID 141053946
2-[2-(1-adamantyl)ethyl-propan-2-ylamino]ethanol
CID 60692321
adamantan-1-ol;azane
CID 66728775

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)carbamodithioic acid?
The IUPAC name of bis(1-adamantyl)carbamodithioic acid (CID 87475777) is bis(1-adamantyl)carbamodithioic acid.
What is the SMILES notation for bis(1-adamantyl)carbamodithioic acid?
The canonical SMILES for bis(1-adamantyl)carbamodithioic acid is S=C(S)N(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyl)carbamodithioic acid?
The InChIKey is TXPKDJDOJQWDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NS2/c23-19(24)22(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H,23,24).
What are the key properties of bis(1-adamantyl)carbamodithioic acid?
bis(1-adamantyl)carbamodithioic acid has a molecular weight of 361.62 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)carbamodithioic acid is sourced from PubChem (CID 87475777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).