1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea

C18H14N4S2 — CID 2824659

IUPAC1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea
SMILESC#Cc1cccc(NC(=S)NNC(=S)Nc2cccc(C#C)c2)c1
InChIInChI=1S/C18H14N4S2/c1-3-13-7-5-9-15(11-13)19-17(23)21-22-18(24)20-16-10-6-8-14(4-2)12-16/h1-2,5-12H,(H2,19,21,23)(H2,20,22,24)
InChIKeyCIBPPELIOLLKKE-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea

1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea (PubChem CID 2824659) has the molecular formula C18H14N4S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea
PubChem CID2824659
Molecular FormulaC18H14N4S2
Molecular Weight350.47 g/mol
Exact Mass350.07
IUPAC Name1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea
SMILESC#Cc1cccc(NC(=S)NNC(=S)Nc2cccc(C#C)c2)c1
InChIInChI=1S/C18H14N4S2/c1-3-13-7-5-9-15(11-13)19-17(23)21-22-18(24)20-16-10-6-8-14(4-2)12-16/h1-2,5-12H,(H2,19,21,23)(H2,20,22,24)
InChIKeyCIBPPELIOLLKKE-UHFFFAOYSA-N
XLogP2.84
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.84
H-Bond Donors ≤ 54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-chloro-3-ethynylaniline
CID 121296947
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea (CID 2824659) is 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea is C#Cc1cccc(NC(=S)NNC(=S)Nc2cccc(C#C)c2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea?
The InChIKey is CIBPPELIOLLKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S2/c1-3-13-7-5-9-15(11-13)19-17(23)21-22-18(24)20-16-10-6-8-14(4-2)12-16/h1-2,5-12H,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea?
1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea has a molecular weight of 350.47 g/mol, XLogP of 2.84, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 2824659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).