1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C17H29N4OS+ — CID 7934162

IUPAC1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NN=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28N4OS/c23-17(18-1-2-21-3-5-22-6-4-21)20-19-16-14-8-12-7-13(10-14)11-15(16)9-12/h12-15H,1-11H2,(H2,18,20,23)/p+1/b19-16-
InChIKeyXYSAQBDBBDQUOU-MNDPQUGUSA-O
MW337.51 g/mol
LogP0.18
Rot. Bonds4

About 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934162) has the molecular formula C17H29N4OS+ and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934162
Molecular FormulaC17H29N4OS+
Molecular Weight337.51 g/mol
Exact Mass337.21
IUPAC Name1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NN=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28N4OS/c23-17(18-1-2-21-3-5-22-6-4-21)20-19-16-14-8-12-7-13(10-14)11-15(16)9-12/h12-15H,1-11H2,(H2,18,20,23)/p+1/b19-16-
InChIKeyXYSAQBDBBDQUOU-MNDPQUGUSA-O
XLogP0.18
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Adamantylideneamino)-3-(2-methoxyethyl)thiourea
CID 3440394
1-[(4-Methylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934140
1-[(4-Methylcyclohexylidene)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934141
1-(2-Adamantylideneamino)-3-(2-morpholin-4-ylethyl)thiourea
CID 7934163
1-[(4-Tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934198
1-[(4-Tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934199
1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934224
1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934225
1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934242
1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934243
1-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934244
1-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934245

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934162) is 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is S=C(NCC[NH+]1CCOCC1)NN=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is XYSAQBDBBDQUOU-MNDPQUGUSA-O. The full InChI is InChI=1S/C17H28N4OS/c23-17(18-1-2-21-3-5-22-6-4-21)20-19-16-14-8-12-7-13(10-14)11-15(16)9-12/h12-15H,1-11H2,(H2,18,20,23)/p+1/b19-16-.
What are the key properties of 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 337.51 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).