1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea

C19H20BrClN4O3S2 — CID 87950044

IUPAC1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
SMILESNC(=O)N(C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C19H20BrClN4O3S2/c20-16-9-6-14(12-17(16)21)25(18(22)26)19(29)23-13-4-7-15(8-5-13)30(27,28)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11H2,(H2,22,26)(H,23,29)
InChIKeyVUDXXMUGEPNFON-UHFFFAOYSA-N
MW531.89 g/mol
LogP4.56
Rot. Bonds4

About 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea

1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea (PubChem CID 87950044) has the molecular formula C19H20BrClN4O3S2 and a molecular weight of 531.89 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
PubChem CID87950044
Molecular FormulaC19H20BrClN4O3S2
Molecular Weight531.89 g/mol
Exact Mass529.98
IUPAC Name1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
SMILESNC(=O)N(C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C19H20BrClN4O3S2/c20-16-9-6-14(12-17(16)21)25(18(22)26)19(29)23-13-4-7-15(8-5-13)30(27,28)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11H2,(H2,22,26)(H,23,29)
InChIKeyVUDXXMUGEPNFON-UHFFFAOYSA-N
XLogP4.56
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.89
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
CID 87949909
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087024
5-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 17431155
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
2-(3,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425143

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea (CID 87950044) is 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea is NC(=O)N(C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
The InChIKey is VUDXXMUGEPNFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN4O3S2/c20-16-9-6-14(12-17(16)21)25(18(22)26)19(29)23-13-4-7-15(8-5-13)30(27,28)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11H2,(H2,22,26)(H,23,29).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea has a molecular weight of 531.89 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea is sourced from PubChem (CID 87950044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).