1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C21H26N2S2 — CID 100768320

IUPAC1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCC1(NC(=S)Nc2ccc(CSc3ccccc3)cc2)CCCCC1
InChIInChI=1S/C21H26N2S2/c1-21(14-6-3-7-15-21)23-20(24)22-18-12-10-17(11-13-18)16-25-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H2,22,23,24)
InChIKeyBLEIVAUAPZUJGK-UHFFFAOYSA-N
MW370.59 g/mol
LogP5.99
Rot. Bonds5

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

1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100768320) has the molecular formula C21H26N2S2 and a molecular weight of 370.59 g/mol. Its IUPAC name is 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100768320
Molecular FormulaC21H26N2S2
Molecular Weight370.59 g/mol
Exact Mass370.15
IUPAC Name1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCC1(NC(=S)Nc2ccc(CSc3ccccc3)cc2)CCCCC1
InChIInChI=1S/C21H26N2S2/c1-21(14-6-3-7-15-21)23-20(24)22-18-12-10-17(11-13-18)16-25-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H2,22,23,24)
InChIKeyBLEIVAUAPZUJGK-UHFFFAOYSA-N
XLogP5.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100768255
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea
CID 100765991
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100763294
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100641359
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-methyl-3-[4-(phenylsulfanylmethyl)phenyl]urea
CID 134116571

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100768320) is 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is CC1(NC(=S)Nc2ccc(CSc3ccccc3)cc2)CCCCC1.
What is the InChIKey of 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is BLEIVAUAPZUJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S2/c1-21(14-6-3-7-15-21)23-20(24)22-18-12-10-17(11-13-18)16-25-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 370.59 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100768320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).