N-(diaminomethylidene)-3-phenylpropanethioamide

C10H13N3S — CID 135051861

IUPACN-(diaminomethylidene)-3-phenylpropanethioamide
SMILESNC(N)=NC(=S)CCc1ccccc1
InChIInChI=1S/C10H13N3S/c11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,11,12,13,14)
InChIKeyBCQHXXDTWVOKCS-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.22
Rot. Bonds3

About N-(diaminomethylidene)-3-phenylpropanethioamide

N-(diaminomethylidene)-3-phenylpropanethioamide (PubChem CID 135051861) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-phenylpropanethioamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-phenylpropanethioamide
PubChem CID135051861
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC NameN-(diaminomethylidene)-3-phenylpropanethioamide
SMILESNC(N)=NC(=S)CCc1ccccc1
InChIInChI=1S/C10H13N3S/c11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,11,12,13,14)
InChIKeyBCQHXXDTWVOKCS-UHFFFAOYSA-N
XLogP1.22
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-3-phenylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-4-phenylbutan-2-ylideneamino]thiourea
CID 5360785
1-[amino-(diaminomethylideneamino)methylidene]-2-(2-phenylethyl)guanidine
CID 154046017
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride
CID 657277
N-(diaminomethylidene)-5-phenylpentanamide
CID 56974578
carbonic acid;3-phenylpropanamide
CID 174965682
carbanide;3-phenylpropanamide;yttrium
CID 160557542
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
(Z)-N-[(E)-1,3-diphenylpropylideneamino]-1,3-diphenylpropan-1-imine
CID 6370993
benzene;2-phenylethylbenzene
CID 18982764
5-(2-phenylethoxy)pentanethioamide
CID 114996568
4-methylidene-6-phenylhexan-3-one
CID 13485260
carbamoyl 3-phenylpropanoate
CID 56614916

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-phenylpropanethioamide?
The IUPAC name of N-(diaminomethylidene)-3-phenylpropanethioamide (CID 135051861) is N-(diaminomethylidene)-3-phenylpropanethioamide.
What is the SMILES notation for N-(diaminomethylidene)-3-phenylpropanethioamide?
The canonical SMILES for N-(diaminomethylidene)-3-phenylpropanethioamide is NC(N)=NC(=S)CCc1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-3-phenylpropanethioamide?
The InChIKey is BCQHXXDTWVOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,11,12,13,14).
What are the key properties of N-(diaminomethylidene)-3-phenylpropanethioamide?
N-(diaminomethylidene)-3-phenylpropanethioamide has a molecular weight of 207.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-phenylpropanethioamide is sourced from PubChem (CID 135051861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).