1-(aminosulfanylmethyl)-1,3-diphenylthiourea

C14H15N3S2 — CID 90755015

IUPAC1-(aminosulfanylmethyl)-1,3-diphenylthiourea
SMILESNSCN(C(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C14H15N3S2/c15-19-11-17(13-9-5-2-6-10-13)14(18)16-12-7-3-1-4-8-12/h1-10H,11,15H2,(H,16,18)
InChIKeyCKNSGSHPDWLJTG-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.45
Rot. Bonds4

About 1-(aminosulfanylmethyl)-1,3-diphenylthiourea

1-(aminosulfanylmethyl)-1,3-diphenylthiourea (PubChem CID 90755015) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-(aminosulfanylmethyl)-1,3-diphenylthiourea.

Molecular Properties

Compound Name1-(aminosulfanylmethyl)-1,3-diphenylthiourea
PubChem CID90755015
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name1-(aminosulfanylmethyl)-1,3-diphenylthiourea
SMILESNSCN(C(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C14H15N3S2/c15-19-11-17(13-9-5-2-6-10-13)14(18)16-12-7-3-1-4-8-12/h1-10H,11,15H2,(H,16,18)
InChIKeyCKNSGSHPDWLJTG-UHFFFAOYSA-N
XLogP3.45
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(aminosulfanylmethyl)-1,3-diphenylurea
CID 90925999
1-(2-hydroxyethyl)-1,3-diphenylthiourea
CID 838392
1-[2-(diethylamino)ethyl]-1,3-diphenylthiourea
CID 5140739
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
1-anilino-1,3-diphenylthiourea
CID 71327325
1-ethyl-1-(3-methylphenyl)-3-phenylthiourea
CID 115577646
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
N-phenyl-N-(phenylcarbamothioyl)formamide
CID 110272511
3-(3-acetylphenyl)-1-benzyl-1-phenylthiourea
CID 19678417
1,1-bis(4-hydroxyphenyl)-3-phenylthiourea
CID 4673242
1-(2-hydroxyethyl)-1-(2-methylphenyl)-3-phenylthiourea
CID 4612981
2-phenoxy-N-phenyl-N-(phenylcarbamothioyl)acetamide
CID 87658528

Frequently Asked Questions

What is the IUPAC name of 1-(aminosulfanylmethyl)-1,3-diphenylthiourea?
The IUPAC name of 1-(aminosulfanylmethyl)-1,3-diphenylthiourea (CID 90755015) is 1-(aminosulfanylmethyl)-1,3-diphenylthiourea.
What is the SMILES notation for 1-(aminosulfanylmethyl)-1,3-diphenylthiourea?
The canonical SMILES for 1-(aminosulfanylmethyl)-1,3-diphenylthiourea is NSCN(C(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(aminosulfanylmethyl)-1,3-diphenylthiourea?
The InChIKey is CKNSGSHPDWLJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c15-19-11-17(13-9-5-2-6-10-13)14(18)16-12-7-3-1-4-8-12/h1-10H,11,15H2,(H,16,18).
What are the key properties of 1-(aminosulfanylmethyl)-1,3-diphenylthiourea?
1-(aminosulfanylmethyl)-1,3-diphenylthiourea has a molecular weight of 289.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminosulfanylmethyl)-1,3-diphenylthiourea is sourced from PubChem (CID 90755015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).