O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate

C14H16N4O3S — CID 139325148

IUPACO-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
SMILESNC(N)=NCCNC(=S)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C14H16N4O3S/c15-13(16)17-5-6-18-14(22)20-8-10-7-9-3-1-2-4-11(9)21-12(10)19/h1-4,7H,5-6,8H2,(H,18,22)(H4,15,16,17)
InChIKeyXUSMNZMIJWHHJW-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.46
Rot. Bonds5

About O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate

O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate (PubChem CID 139325148) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate.

Molecular Properties

Compound NameO-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
PubChem CID139325148
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameO-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
SMILESNC(N)=NCCNC(=S)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C14H16N4O3S/c15-13(16)17-5-6-18-14(22)20-8-10-7-9-3-1-2-4-11(9)21-12(10)19/h1-4,7H,5-6,8H2,(H,18,22)(H4,15,16,17)
InChIKeyXUSMNZMIJWHHJW-UHFFFAOYSA-N
XLogP0.46
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate 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

O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate
CID 167094653
2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine
CID 167094479
2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
CID 167094657
(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate
CID 139325470
3-(hydroxymethyl)chromen-2-one
CID 22921481
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
(7-amino-2-oxochromen-3-yl)methyl acetate
CID 167106111
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2-oxochromen-3-yl)methyl]pentanamide
CID 54076566
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490

Frequently Asked Questions

What is the IUPAC name of O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate?
The IUPAC name of O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate (CID 139325148) is O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate.
What is the SMILES notation for O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate?
The canonical SMILES for O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate is NC(N)=NCCNC(=S)OCc1cc2ccccc2oc1=O.
What is the InChIKey of O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate?
The InChIKey is XUSMNZMIJWHHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c15-13(16)17-5-6-18-14(22)20-8-10-7-9-3-1-2-4-11(9)21-12(10)19/h1-4,7H,5-6,8H2,(H,18,22)(H4,15,16,17).
What are the key properties of O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate?
O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate has a molecular weight of 320.37 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate is sourced from PubChem (CID 139325148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).