1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea

C16H15ClFN3O3S — CID 8625029

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H15ClFN3O3S/c1-23-13-6-3-9(7-14(13)24-2)15(22)20-21-16(25)19-10-4-5-12(18)11(17)8-10/h3-8H,1-2H3,(H,20,22)(H2,19,21,25)
InChIKeyKHTOHXAWSXJRPD-UHFFFAOYSA-N
MW383.83 g/mol
LogP3.13
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea (PubChem CID 8625029) has the molecular formula C16H15ClFN3O3S and a molecular weight of 383.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
PubChem CID8625029
Molecular FormulaC16H15ClFN3O3S
Molecular Weight383.83 g/mol
Exact Mass383.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H15ClFN3O3S/c1-23-13-6-3-9(7-14(13)24-2)15(22)20-21-16(25)19-10-4-5-12(18)11(17)8-10/h3-8H,1-2H3,(H,20,22)(H2,19,21,25)
InChIKeyKHTOHXAWSXJRPD-UHFFFAOYSA-N
XLogP3.13
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 1000420
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(4-ethylphenyl)thiourea
CID 8683261
N-(3-chloro-4-fluorophenyl)-3,4-diethoxybenzamide
CID 3371739
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126246243
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
N-(4-bromo-3-chlorophenyl)-4-fluoro-3-methoxybenzamide
CID 103824600
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea (CID 8625029) is 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea is COc1ccc(C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
The InChIKey is KHTOHXAWSXJRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O3S/c1-23-13-6-3-9(7-14(13)24-2)15(22)20-21-16(25)19-10-4-5-12(18)11(17)8-10/h3-8H,1-2H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea has a molecular weight of 383.83 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 8625029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).