1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea

C16H24ClN3O3S — CID 7977955

IUPAC1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea
SMILESCCCCOc1c(Cl)cc(C(=O)NNC(=S)NC(C)C)cc1OC
InChIInChI=1S/C16H24ClN3O3S/c1-5-6-7-23-14-12(17)8-11(9-13(14)22-4)15(21)19-20-16(24)18-10(2)3/h8-10H,5-7H2,1-4H3,(H,19,21)(H2,18,20,24)
InChIKeyPVUNYLVVNGMUSO-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.04
Rot. Bonds7

About 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea

1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea (PubChem CID 7977955) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea
PubChem CID7977955
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea
SMILESCCCCOc1c(Cl)cc(C(=O)NNC(=S)NC(C)C)cc1OC
InChIInChI=1S/C16H24ClN3O3S/c1-5-6-7-23-14-12(17)8-11(9-13(14)22-4)15(21)19-20-16(24)18-10(2)3/h8-10H,5-7H2,1-4H3,(H,19,21)(H2,18,20,24)
InChIKeyPVUNYLVVNGMUSO-UHFFFAOYSA-N
XLogP3.04
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.04
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

[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
3-chloro-N'-(2-chlorobenzoyl)-5-methoxy-4-propoxybenzohydrazide
CID 35930780
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328347
3-chloro-N-(2-hydroxypropyl)-5-methoxy-4-propoxybenzamide
CID 78856166
4-butoxy-3-chloro-N-(2,6-dimethylphenyl)-5-methoxybenzamide
CID 18288959
3-chloro-5-methoxy-4-propoxy-N-propylbenzamide
CID 7333465
4-butoxy-3-chloro-N-[(2-chlorophenyl)methyl]-5-methoxybenzamide
CID 7973201
ethyl (2R,3R)-2-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]-3-methylpentanoate
CID 95782335
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea
CID 24637405
4-butoxy-3-chloro-N-[4-(difluoromethoxy)phenyl]-5-methoxybenzamide
CID 18266478
3-chloro-4-hexoxy-5-methoxybenzoyl chloride
CID 10063669
4-butoxy-3-chloro-5-methoxy-N-(4-phenylphenyl)benzamide
CID 7969022

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea (CID 7977955) is 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea is CCCCOc1c(Cl)cc(C(=O)NNC(=S)NC(C)C)cc1OC.
What is the InChIKey of 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea?
The InChIKey is PVUNYLVVNGMUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S/c1-5-6-7-23-14-12(17)8-11(9-13(14)22-4)15(21)19-20-16(24)18-10(2)3/h8-10H,5-7H2,1-4H3,(H,19,21)(H2,18,20,24).
What are the key properties of 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea?
1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea has a molecular weight of 373.91 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7977955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).