1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C24H26N2S2 — CID 100662034

IUPAC1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C24H26N2S2/c1-19(12-13-20-8-4-2-5-9-20)25-24(27)26-22-16-14-21(15-17-22)18-28-23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H2,25,26,27)/t19-/m0/s1
InChIKeyNRCHPVBHEFICKR-IBGZPJMESA-N
MW406.62 g/mol
LogP6.29
Rot. Bonds8

About 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100662034) has the molecular formula C24H26N2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100662034
Molecular FormulaC24H26N2S2
Molecular Weight406.62 g/mol
Exact Mass406.15
IUPAC Name1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C24H26N2S2/c1-19(12-13-20-8-4-2-5-9-20)25-24(27)26-22-16-14-21(15-17-22)18-28-23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H2,25,26,27)/t19-/m0/s1
InChIKeyNRCHPVBHEFICKR-IBGZPJMESA-N
XLogP6.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 56.29
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-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 133154759
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100746717
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100768320

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100662034) is 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is C[C@@H](CCc1ccccc1)NC(=S)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is NRCHPVBHEFICKR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N2S2/c1-19(12-13-20-8-4-2-5-9-20)25-24(27)26-22-16-14-21(15-17-22)18-28-23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H2,25,26,27)/t19-/m0/s1.
What are the key properties of 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 406.62 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100662034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).