1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea

C17H22ClN5OS — CID 22510833

IUPAC1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1nnc(N(C)C2CCCCC2)s1
InChIInChI=1S/C17H22ClN5OS/c1-11-8-9-12(18)10-14(11)19-15(24)20-16-21-22-17(25-16)23(2)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,19,20,21,24)
InChIKeyMJRKMBWQWQHESH-UHFFFAOYSA-N
MW379.92 g/mol
LogP4.91
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea

1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 22510833) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea
PubChem CID22510833
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1nnc(N(C)C2CCCCC2)s1
InChIInChI=1S/C17H22ClN5OS/c1-11-8-9-12(18)10-14(11)19-15(24)20-16-21-22-17(25-16)23(2)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,19,20,21,24)
InChIKeyMJRKMBWQWQHESH-UHFFFAOYSA-N
XLogP4.91
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea (CID 22510833) is 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(Cl)cc1NC(=O)Nc1nnc(N(C)C2CCCCC2)s1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is MJRKMBWQWQHESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-11-8-9-12(18)10-14(11)19-15(24)20-16-21-22-17(25-16)23(2)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea?
1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 379.92 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 22510833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).