1-(4-aminophenyl)-3-phenylthiourea

C13H13N3S — CID 4566503

IUPAC1-(4-aminophenyl)-3-phenylthiourea
SMILESNc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H13N3S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,17)
InChIKeyBPFUTHPEILBSRX-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.08
Rot. Bonds2

About 1-(4-aminophenyl)-3-phenylthiourea

1-(4-aminophenyl)-3-phenylthiourea (PubChem CID 4566503) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-phenylthiourea
PubChem CID4566503
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name1-(4-aminophenyl)-3-phenylthiourea
SMILESNc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H13N3S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,17)
InChIKeyBPFUTHPEILBSRX-UHFFFAOYSA-N
XLogP3.08
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-[4-[(E)-2-phenylethenyl]phenyl]thiourea
CID 71496267
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
aniline;phenylcarbamic acid
CID 173402321
1-(6-aminopyrazin-2-yl)-3-phenylthiourea
CID 12626420
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-(methylamino)-3-phenylthiourea
CID 13456646

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-phenylthiourea?
The IUPAC name of 1-(4-aminophenyl)-3-phenylthiourea (CID 4566503) is 1-(4-aminophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-aminophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-aminophenyl)-3-phenylthiourea is Nc1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-phenylthiourea?
The InChIKey is BPFUTHPEILBSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,17).
What are the key properties of 1-(4-aminophenyl)-3-phenylthiourea?
1-(4-aminophenyl)-3-phenylthiourea has a molecular weight of 243.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-phenylthiourea is sourced from PubChem (CID 4566503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).