1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea

C21H30ClN3OS2 — CID 43075796

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea
SMILESO=C(C1CCCCC1)N1CCC(NC(=S)NCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H30ClN3OS2/c22-17-6-8-19(9-7-17)28-15-12-23-21(27)24-18-10-13-25(14-11-18)20(26)16-4-2-1-3-5-16/h6-9,16,18H,1-5,10-15H2,(H2,23,24,27)
InChIKeyUFNIANJBAJKRLF-UHFFFAOYSA-N
MW440.08 g/mol
LogP4.47
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea (PubChem CID 43075796) has the molecular formula C21H30ClN3OS2 and a molecular weight of 440.08 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea
PubChem CID43075796
Molecular FormulaC21H30ClN3OS2
Molecular Weight440.08 g/mol
Exact Mass439.15
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea
SMILESO=C(C1CCCCC1)N1CCC(NC(=S)NCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H30ClN3OS2/c22-17-6-8-19(9-7-17)28-15-12-23-21(27)24-18-10-13-25(14-11-18)20(26)16-4-2-1-3-5-16/h6-9,16,18H,1-5,10-15H2,(H2,23,24,27)
InChIKeyUFNIANJBAJKRLF-UHFFFAOYSA-N
XLogP4.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.08
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[1-(cyclopentanecarbonyl)piperidin-4-yl]acetamide
CID 110819967
3-(4-chlorophenyl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]propanamide
CID 108556562
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
CID 3344808
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
CID 8562283
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
CID 8562276
1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea
CID 8769266
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 43075806
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
3-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 46463549
2-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]acetamide
CID 50988896
1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9094657
5-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 55690906

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea (CID 43075796) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea is O=C(C1CCCCC1)N1CCC(NC(=S)NCCSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea?
The InChIKey is UFNIANJBAJKRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3OS2/c22-17-6-8-19(9-7-17)28-15-12-23-21(27)24-18-10-13-25(14-11-18)20(26)16-4-2-1-3-5-16/h6-9,16,18H,1-5,10-15H2,(H2,23,24,27).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea has a molecular weight of 440.08 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea is sourced from PubChem (CID 43075796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).