1-(1-adamantyl)-3-phenyl-1-sulfanylurea

C17H22N2OS — CID 87515059

IUPAC1-(1-adamantyl)-3-phenyl-1-sulfanylurea
SMILESO=C(Nc1ccccc1)N(S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2OS/c20-16(18-15-4-2-1-3-5-15)19(21)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14,21H,6-11H2,(H,18,20)
InChIKeyRMPVJABQELUTOW-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.33
Rot. Bonds2

About 1-(1-adamantyl)-3-phenyl-1-sulfanylurea

1-(1-adamantyl)-3-phenyl-1-sulfanylurea (PubChem CID 87515059) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-phenyl-1-sulfanylurea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-phenyl-1-sulfanylurea
PubChem CID87515059
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(1-adamantyl)-3-phenyl-1-sulfanylurea
SMILESO=C(Nc1ccccc1)N(S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2OS/c20-16(18-15-4-2-1-3-5-15)19(21)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14,21H,6-11H2,(H,18,20)
InChIKeyRMPVJABQELUTOW-UHFFFAOYSA-N
XLogP4.33
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
2-(1-adamantyl)-1,3-diphenylguanidine
CID 58030681
1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
CID 3966717
4-(1-adamantylmethyl)-N-phenylpiperazine-1-carboxamide
CID 4604031
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide
CID 171577021
N,N'-bis(1-adamantyl)-2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
CID 11786460
N-methyl-N-(phenylcarbamoyl)carbamate
CID 22769928
2-[1-adamantyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 22194369
1-chloro-1-methyl-3-phenylurea
CID 173170547
1,1-bis(methylamino)-3-phenylurea
CID 54267679

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-phenyl-1-sulfanylurea?
The IUPAC name of 1-(1-adamantyl)-3-phenyl-1-sulfanylurea (CID 87515059) is 1-(1-adamantyl)-3-phenyl-1-sulfanylurea.
What is the SMILES notation for 1-(1-adamantyl)-3-phenyl-1-sulfanylurea?
The canonical SMILES for 1-(1-adamantyl)-3-phenyl-1-sulfanylurea is O=C(Nc1ccccc1)N(S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-phenyl-1-sulfanylurea?
The InChIKey is RMPVJABQELUTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c20-16(18-15-4-2-1-3-5-15)19(21)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14,21H,6-11H2,(H,18,20).
What are the key properties of 1-(1-adamantyl)-3-phenyl-1-sulfanylurea?
1-(1-adamantyl)-3-phenyl-1-sulfanylurea has a molecular weight of 302.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-phenyl-1-sulfanylurea is sourced from PubChem (CID 87515059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).