1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea

C17H27N3O3S2 — CID 9328086

IUPAC1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H27N3O3S2/c1-4-5-6-7-13(2)12-18-17(24)20-19-16(21)14-8-10-15(11-9-14)25(3,22)23/h8-11,13H,4-7,12H2,1-3H3,(H,19,21)(H2,18,20,24)/t13-/m1/s1
InChIKeyHUPBGVRLPZKHAN-CYBMUJFWSA-N
MW385.56 g/mol
LogP2.42
Rot. Bonds8

About 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea

1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea (PubChem CID 9328086) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
PubChem CID9328086
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H27N3O3S2/c1-4-5-6-7-13(2)12-18-17(24)20-19-16(21)14-8-10-15(11-9-14)25(3,22)23/h8-11,13H,4-7,12H2,1-3H3,(H,19,21)(H2,18,20,24)/t13-/m1/s1
InChIKeyHUPBGVRLPZKHAN-CYBMUJFWSA-N
XLogP2.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
CID 9327938
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9272424
N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide
CID 9328186
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328347
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328339
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
CID 41387558
2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid
CID 65223109
1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9328318
N-[2-(2-hydroxyethyl)pentyl]-4-methylsulfonylbenzamide
CID 103722829
N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
CID 69291989
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea (CID 9328086) is 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea is CCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea?
The InChIKey is HUPBGVRLPZKHAN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-4-5-6-7-13(2)12-18-17(24)20-19-16(21)14-8-10-15(11-9-14)25(3,22)23/h8-11,13H,4-7,12H2,1-3H3,(H,19,21)(H2,18,20,24)/t13-/m1/s1.
What are the key properties of 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea?
1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea has a molecular weight of 385.56 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 9328086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).