3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea

C19H29ClN4O2S — CID 143074837

IUPAC3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea
SMILESO=C(C1CC1)N1CCC(N(C(=O)NC(=S)N/C=C/Cl)C2CCCCC2)CC1
InChIInChI=1S/C19H29ClN4O2S/c20-10-11-21-18(27)22-19(26)24(15-4-2-1-3-5-15)16-8-12-23(13-9-16)17(25)14-6-7-14/h10-11,14-16H,1-9,12-13H2,(H2,21,22,26,27)/b11-10+
InChIKeyXCFFNHAHDTYWRY-ZHACJKMWSA-N
MW412.99 g/mol
LogP3.32
Rot. Bonds4

About 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea

3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea (PubChem CID 143074837) has the molecular formula C19H29ClN4O2S and a molecular weight of 412.99 g/mol. Its IUPAC name is 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea
PubChem CID143074837
Molecular FormulaC19H29ClN4O2S
Molecular Weight412.99 g/mol
Exact Mass412.17
IUPAC Name3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea
SMILESO=C(C1CC1)N1CCC(N(C(=O)NC(=S)N/C=C/Cl)C2CCCCC2)CC1
InChIInChI=1S/C19H29ClN4O2S/c20-10-11-21-18(27)22-19(26)24(15-4-2-1-3-5-15)16-8-12-23(13-9-16)17(25)14-6-7-14/h10-11,14-16H,1-9,12-13H2,(H2,21,22,26,27)/b11-10+
InChIKeyXCFFNHAHDTYWRY-ZHACJKMWSA-N
XLogP3.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.99
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea?
The IUPAC name of 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea (CID 143074837) is 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea is O=C(C1CC1)N1CCC(N(C(=O)NC(=S)N/C=C/Cl)C2CCCCC2)CC1.
What is the InChIKey of 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea?
The InChIKey is XCFFNHAHDTYWRY-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H29ClN4O2S/c20-10-11-21-18(27)22-19(26)24(15-4-2-1-3-5-15)16-8-12-23(13-9-16)17(25)14-6-7-14/h10-11,14-16H,1-9,12-13H2,(H2,21,22,26,27)/b11-10+.
What are the key properties of 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea?
3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea has a molecular weight of 412.99 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 143074837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).