1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea

C17H26ClN3OS — CID 9187630

IUPAC1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H26ClN3OS/c1-4-5-6-11-19-17(23)21-20-16(22)15(12(2)3)13-7-9-14(18)10-8-13/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,22)(H2,19,21,23)/t15-/m1/s1
InChIKeyPCVSLWXJHZSCMO-OAHLLOKOSA-N
MW355.94 g/mol
LogP3.77
Rot. Bonds7

About 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea

1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea (PubChem CID 9187630) has the molecular formula C17H26ClN3OS and a molecular weight of 355.94 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea
PubChem CID9187630
Molecular FormulaC17H26ClN3OS
Molecular Weight355.94 g/mol
Exact Mass355.15
IUPAC Name1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H26ClN3OS/c1-4-5-6-11-19-17(23)21-20-16(22)15(12(2)3)13-7-9-14(18)10-8-13/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,22)(H2,19,21,23)/t15-/m1/s1
InChIKeyPCVSLWXJHZSCMO-OAHLLOKOSA-N
XLogP3.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.94
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
N-butyl-2-(4-fluorophenyl)-3-methylbutanamide
CID 110316809
N'-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-4-ethylbenzohydrazide
CID 7601369
2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide
CID 24740321
2-(4-chlorophenyl)-N-pentyl-3-pyridin-4-ylpropanamide
CID 110296865
N'-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]benzohydrazide
CID 7601517
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 40648193
(pentylcarbamothioylamino)urea
CID 3705847
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea (CID 9187630) is 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea?
The InChIKey is PCVSLWXJHZSCMO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26ClN3OS/c1-4-5-6-11-19-17(23)21-20-16(22)15(12(2)3)13-7-9-14(18)10-8-13/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,22)(H2,19,21,23)/t15-/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea?
1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea has a molecular weight of 355.94 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9187630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).