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

C16H21N5OS — CID 22510834

IUPAC1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCN(c1nnc(NC(=O)Nc2ccccc2)s1)C1CCCCC1
InChIInChI=1S/C16H21N5OS/c1-21(13-10-6-3-7-11-13)16-20-19-15(23-16)18-14(22)17-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H2,17,18,19,22)
InChIKeyMXHCNDIOKAHJAS-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.95
Rot. Bonds4

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

1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 22510834) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID22510834
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCN(c1nnc(NC(=O)Nc2ccccc2)s1)C1CCCCC1
InChIInChI=1S/C16H21N5OS/c1-21(13-10-6-3-7-11-13)16-20-19-15(23-16)18-14(22)17-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H2,17,18,19,22)
InChIKeyMXHCNDIOKAHJAS-UHFFFAOYSA-N
XLogP3.95
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 22510834) is 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea is CN(c1nnc(NC(=O)Nc2ccccc2)s1)C1CCCCC1.
What is the InChIKey of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is MXHCNDIOKAHJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-21(13-10-6-3-7-11-13)16-20-19-15(23-16)18-14(22)17-12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H2,17,18,19,22).
What are the key properties of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 331.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 22510834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).