1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea

C18H29N3O3S — CID 9327864

IUPAC1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C18H29N3O3S/c1-5-6-7-8-13(2)12-19-18(25)21-20-17(22)15-10-9-14(23-3)11-16(15)24-4/h9-11,13H,5-8,12H2,1-4H3,(H,20,22)(H2,19,21,25)/t13-/m0/s1
InChIKeyNCHBFLIJHIYUPD-ZDUSSCGKSA-N
MW367.52 g/mol
LogP3.03
Rot. Bonds9

About 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea

1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea (PubChem CID 9327864) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea.

Molecular Properties

Compound Name1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
PubChem CID9327864
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C18H29N3O3S/c1-5-6-7-8-13(2)12-19-18(25)21-20-17(22)15-10-9-14(23-3)11-16(15)24-4/h9-11,13H,5-8,12H2,1-4H3,(H,20,22)(H2,19,21,25)/t13-/m0/s1
InChIKeyNCHBFLIJHIYUPD-ZDUSSCGKSA-N
XLogP3.03
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.03
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-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9328318
1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
CID 9328086
N-(4-chloropentyl)-2,4-dimethoxybenzamide
CID 106129758
N-(3-chlorobutyl)-2,4-dimethoxybenzamide
CID 114301807
2-[[(2,4-dimethoxybenzoyl)amino]methyl]butanoic acid
CID 65218074
N-(2-aminobutyl)-2,4-dimethoxybenzamide
CID 63731362
N-[8-[(2,4-dimethoxybenzoyl)amino]octyl]-2,4-dimethoxybenzamide
CID 3517424
N-[6-[(2,4-dimethoxybenzoyl)amino]hexyl]-2,4-dimethoxybenzamide
CID 4051354
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9272424
3-[2-(2,4-dimethoxybenzoyl)hydrazinyl]-N-ethylbut-2-enamide
CID 4161575
2,4-dimethoxy-N,N-dioctylbenzamide
CID 139819875
methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate
CID 103493347

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The IUPAC name of 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea (CID 9327864) is 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea.
What is the SMILES notation for 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The canonical SMILES for 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea is CCCCC[C@H](C)CNC(=S)NNC(=O)c1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
The InChIKey is NCHBFLIJHIYUPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-5-6-7-8-13(2)12-19-18(25)21-20-17(22)15-10-9-14(23-3)11-16(15)24-4/h9-11,13H,5-8,12H2,1-4H3,(H,20,22)(H2,19,21,25)/t13-/m0/s1.
What are the key properties of 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea?
1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea has a molecular weight of 367.52 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea is sourced from PubChem (CID 9327864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).