1-(1-adamantyl)-3-(benzenesulfonyl)thiourea

C17H22N2O2S2 — CID 20571166

IUPAC1-(1-adamantyl)-3-(benzenesulfonyl)thiourea
SMILESO=S(=O)(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C17H22N2O2S2/c20-23(21,15-4-2-1-3-5-15)19-16(22)18-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2,(H2,18,19,22)
InChIKeyBTPVOZFSKDVQHL-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.81
Rot. Bonds3

About 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea

1-(1-adamantyl)-3-(benzenesulfonyl)thiourea (PubChem CID 20571166) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(benzenesulfonyl)thiourea
PubChem CID20571166
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name1-(1-adamantyl)-3-(benzenesulfonyl)thiourea
SMILESO=S(=O)(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C17H22N2O2S2/c20-23(21,15-4-2-1-3-5-15)19-16(22)18-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2,(H2,18,19,22)
InChIKeyBTPVOZFSKDVQHL-UHFFFAOYSA-N
XLogP2.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide
CID 19062748
N-(1-adamantylmethyl)benzenesulfonamide
CID 22206704
1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea
CID 3906091
N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
CID 108896114
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide
CID 45353404
[4-(1-adamantyl)phenyl] N-(benzenesulfonyl)carbamate
CID 4043567
1-(1-adamantyl)-3-(4-bromophenyl)thiourea
CID 19651523
N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657
1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 92523804
1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 2817295
1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566915

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea (CID 20571166) is 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea is O=S(=O)(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea?
The InChIKey is BTPVOZFSKDVQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c20-23(21,15-4-2-1-3-5-15)19-16(22)18-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2,(H2,18,19,22).
What are the key properties of 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea?
1-(1-adamantyl)-3-(benzenesulfonyl)thiourea has a molecular weight of 350.51 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(benzenesulfonyl)thiourea is sourced from PubChem (CID 20571166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).