1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea

C27H36N4O2S2 — CID 91351140

IUPAC1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
SMILESCCCCC(Oc1cccc(N(S)C(N)=O)c1)N1CCN(c2ccc(C3CCCCC3)cc2)C1=S
InChIInChI=1S/C27H36N4O2S2/c1-2-3-12-25(33-24-11-7-10-23(19-24)31(35)26(28)32)30-18-17-29(27(30)34)22-15-13-21(14-16-22)20-8-5-4-6-9-20/h7,10-11,13-16,19-20,25,35H,2-6,8-9,12,17-18H2,1H3,(H2,28,32)
InChIKeyASFWYDKRTTZBJL-UHFFFAOYSA-N
MW512.75 g/mol
LogP6.47
Rot. Bonds9

About 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea

1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea (PubChem CID 91351140) has the molecular formula C27H36N4O2S2 and a molecular weight of 512.75 g/mol. Its IUPAC name is 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
PubChem CID91351140
Molecular FormulaC27H36N4O2S2
Molecular Weight512.75 g/mol
Exact Mass512.23
IUPAC Name1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
SMILESCCCCC(Oc1cccc(N(S)C(N)=O)c1)N1CCN(c2ccc(C3CCCCC3)cc2)C1=S
InChIInChI=1S/C27H36N4O2S2/c1-2-3-12-25(33-24-11-7-10-23(19-24)31(35)26(28)32)30-18-17-29(27(30)34)22-15-13-21(14-16-22)20-8-5-4-6-9-20/h7,10-11,13-16,19-20,25,35H,2-6,8-9,12,17-18H2,1H3,(H2,28,32)
InChIKeyASFWYDKRTTZBJL-UHFFFAOYSA-N
XLogP6.47
TPSA62.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 87306524
1-[3-[1-(4-chloronaphthalen-1-yl)oxypentoxy]phenyl]-1-sulfanylurea
CID 90976725
1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 87306839
1-[3-[5-(3-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87605203
N-butyl-N-[1-(4-cyclohexylphenoxy)ethyl]aniline
CID 70632981
N-(3-cyclopentyloxyphenyl)-N-methyloctanamide
CID 70892575
1-(4-cyclohexylphenyl)hexan-1-amine
CID 43125388
(4-cyclohexylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 46562920
1-[3-[5-(2-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87639182
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60939455
(2S)-2-amino-N-(3-methoxyphenyl)-N-methylhexanamide
CID 107145312
ethyl 4-[2-(4-cyclohexylphenyl)acetyl]piperazine-1-carboxylate
CID 110803487

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea (CID 91351140) is 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea is CCCCC(Oc1cccc(N(S)C(N)=O)c1)N1CCN(c2ccc(C3CCCCC3)cc2)C1=S.
What is the InChIKey of 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
The InChIKey is ASFWYDKRTTZBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S2/c1-2-3-12-25(33-24-11-7-10-23(19-24)31(35)26(28)32)30-18-17-29(27(30)34)22-15-13-21(14-16-22)20-8-5-4-6-9-20/h7,10-11,13-16,19-20,25,35H,2-6,8-9,12,17-18H2,1H3,(H2,28,32).
What are the key properties of 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea?
1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea has a molecular weight of 512.75 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[3-(4-cyclohexylphenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 91351140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).