methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate

C13H15N5O2S — CID 19439677

IUPACmethyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C13H15N5O2S/c1-20-13(19)16-6-8-3-2-4-9(5-8)10-7-21-12(17-10)18-11(14)15/h2-5,7H,6H2,1H3,(H,16,19)(H4,14,15,17,18)
InChIKeyXYWDVRKGWCQWBH-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.57
Rot. Bonds4

About methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate

methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate (PubChem CID 19439677) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
PubChem CID19439677
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Namemethyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C13H15N5O2S/c1-20-13(19)16-6-8-3-2-4-9(5-8)10-7-21-12(17-10)18-11(14)15/h2-5,7H,6H2,1H3,(H,16,19)(H4,14,15,17,18)
InChIKeyXYWDVRKGWCQWBH-UHFFFAOYSA-N
XLogP1.57
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
CID 19439678
N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10661107
ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 18322948
N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
CID 18953876
2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine
CID 20552227
N'-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methanimidamide
CID 88671972
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 24854875
2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)guanidine;hydrochloride
CID 24854754
2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine
CID 57169027
2-(2-methoxyethoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738527
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
CID 10382866

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate (CID 19439677) is methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate is COC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1.
What is the InChIKey of methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate?
The InChIKey is XYWDVRKGWCQWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-20-13(19)16-6-8-3-2-4-9(5-8)10-7-21-12(17-10)18-11(14)15/h2-5,7H,6H2,1H3,(H,16,19)(H4,14,15,17,18).
What are the key properties of methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate?
methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate has a molecular weight of 305.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 19439677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).