1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea

C29H31N3OS2 — CID 158106249

IUPAC1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea
SMILESC=C(N)SC(c1ccccc1)c1ccccc1.NC(N)=S.OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NS.C13H12O.CH4N2S/c1-12(16)17-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3)4/h2-11,15H,1,16H2;1-10,13-14H;(H4,2,3,4)
InChIKeyFPWGMAJDUVWPLO-UHFFFAOYSA-N
MW501.72 g/mol
LogP5.90
Rot. Bonds6

About 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea

1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea (PubChem CID 158106249) has the molecular formula C29H31N3OS2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea.

Molecular Properties

Compound Name1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea
PubChem CID158106249
Molecular FormulaC29H31N3OS2
Molecular Weight501.72 g/mol
Exact Mass501.19
IUPAC Name1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea
SMILESC=C(N)SC(c1ccccc1)c1ccccc1.NC(N)=S.OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NS.C13H12O.CH4N2S/c1-12(16)17-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3)4/h2-11,15H,1,16H2;1-10,13-14H;(H4,2,3,4)
InChIKeyFPWGMAJDUVWPLO-UHFFFAOYSA-N
XLogP5.90
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydrylsulfanylethenamine;diphenylmethanol;methane;thiourea
CID 161119503
1-benzhydrylsulfanylethenamine;methane
CID 143471455
[amino(benzhydrylsulfanyl)methylidene]azanium chloride
CID 165339375
2-benzhydrylsulfanylethanethioamide
CID 118871449
1,4-diiodobenzene;(4-iodophenyl)-phenylmethanol
CID 163739706
[(S)-amino(phenyl)methyl] carbamodithioate
CID 88798677
(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
benzhydryl N'-(2-phenylethyl)carbamimidothioate
CID 8775421
(R)-[2-[(S)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542463
[(1S)-2-amino-1-phenylethyl]thiourea
CID 158438766
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
[(1R)-1-phenylethyl]thiourea
CID 696701

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea?
The IUPAC name of 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea (CID 158106249) is 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea.
What is the SMILES notation for 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea?
The canonical SMILES for 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea is C=C(N)SC(c1ccccc1)c1ccccc1.NC(N)=S.OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea?
The InChIKey is FPWGMAJDUVWPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS.C13H12O.CH4N2S/c1-12(16)17-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3)4/h2-11,15H,1,16H2;1-10,13-14H;(H4,2,3,4).
What are the key properties of 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea?
1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea has a molecular weight of 501.72 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea is sourced from PubChem (CID 158106249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).