1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

C14H15N3O2S2 — CID 6297752

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cccs2)cc1OC
InChIInChI=1S/C14H15N3O2S2/c1-18-12-6-5-10(8-13(12)19-2)16-14(20)17-15-9-11-4-3-7-21-11/h3-9H,1-2H3,(H2,16,17,20)/b15-9-
InChIKeyWKZXCYCPBWNCQU-DHDCSXOGSA-N
MW321.43 g/mol
LogP3.09
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 6297752) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID6297752
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cccs2)cc1OC
InChIInChI=1S/C14H15N3O2S2/c1-18-12-6-5-10(8-13(12)19-2)16-14(20)17-15-9-11-4-3-7-21-11/h3-9H,1-2H3,(H2,16,17,20)/b15-9-
InChIKeyWKZXCYCPBWNCQU-DHDCSXOGSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 3448507
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea
CID 7956132
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (CID 6297752) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is COc1ccc(NC(=S)N/N=C\c2cccs2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is WKZXCYCPBWNCQU-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-18-12-6-5-10(8-13(12)19-2)16-14(20)17-15-9-11-4-3-7-21-11/h3-9H,1-2H3,(H2,16,17,20)/b15-9-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 321.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 6297752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).