1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea

C24H25N3S2 — CID 100768255

IUPAC1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea
SMILESS=C(Nc1ccc(CSc2ccccc2)cc1)NC1(c2ccncc2)CCCC1
InChIInChI=1S/C24H25N3S2/c28-23(27-24(14-4-5-15-24)20-12-16-25-17-13-20)26-21-10-8-19(9-11-21)18-29-22-6-2-1-3-7-22/h1-3,6-13,16-17H,4-5,14-15,18H2,(H2,26,27,28)
InChIKeyVNYBTGVFZQVWBP-UHFFFAOYSA-N
MW419.62 g/mol
LogP6.13
Rot. Bonds6

About 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea

1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea (PubChem CID 100768255) has the molecular formula C24H25N3S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea
PubChem CID100768255
Molecular FormulaC24H25N3S2
Molecular Weight419.62 g/mol
Exact Mass419.15
IUPAC Name1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea
SMILESS=C(Nc1ccc(CSc2ccccc2)cc1)NC1(c2ccncc2)CCCC1
InChIInChI=1S/C24H25N3S2/c28-23(27-24(14-4-5-15-24)20-12-16-25-17-13-20)26-21-10-8-19(9-11-21)18-29-22-6-2-1-3-7-22/h1-3,6-13,16-17H,4-5,14-15,18H2,(H2,26,27,28)
InChIKeyVNYBTGVFZQVWBP-UHFFFAOYSA-N
XLogP6.13
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100768320
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866
1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100765080
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-(6-methoxy-3-pyridinyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100772607
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
1-phenyl-3-(1-pyridin-2-ylcyclopentyl)thiourea
CID 100764504

Frequently Asked Questions

What is the IUPAC name of 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The IUPAC name of 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea (CID 100768255) is 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The canonical SMILES for 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea is S=C(Nc1ccc(CSc2ccccc2)cc1)NC1(c2ccncc2)CCCC1.
What is the InChIKey of 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The InChIKey is VNYBTGVFZQVWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S2/c28-23(27-24(14-4-5-15-24)20-12-16-25-17-13-20)26-21-10-8-19(9-11-21)18-29-22-6-2-1-3-7-22/h1-3,6-13,16-17H,4-5,14-15,18H2,(H2,26,27,28).
What are the key properties of 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea?
1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea has a molecular weight of 419.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea is sourced from PubChem (CID 100768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).