1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea

C16H15Cl2N3OS — CID 17371965

IUPAC1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2N3OS/c17-12-7-8-13(18)14(10-12)19-16(23)21-20-15(22)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,20,22)(H2,19,21,23)
InChIKeyPNCDRRFENAXKBH-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.94
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea

1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea (PubChem CID 17371965) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
PubChem CID17371965
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2N3OS/c17-12-7-8-13(18)14(10-12)19-16(23)21-20-15(22)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,20,22)(H2,19,21,23)
InChIKeyPNCDRRFENAXKBH-UHFFFAOYSA-N
XLogP3.94
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 3505238
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
1-[(2-cyanoacetyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 146579570
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
1-anilino-3-(2,5-dichlorophenyl)thiourea
CID 2731378
N-(5-bromo-2-chlorophenyl)-3-phenylpropanamide
CID 62908416
2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4946830
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4934382
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-phenylacetamide
CID 2449630

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea (CID 17371965) is 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea is O=C(CCc1ccccc1)NNC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The InChIKey is PNCDRRFENAXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c17-12-7-8-13(18)14(10-12)19-16(23)21-20-15(22)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea has a molecular weight of 368.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea is sourced from PubChem (CID 17371965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).