1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

C14H15N3S2 — CID 11666432

IUPAC1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCN(Cc1ccccc1)C(=S)N/N=C\c1cccs1
InChIInChI=1S/C14H15N3S2/c1-17(11-12-6-3-2-4-7-12)14(18)16-15-10-13-8-5-9-19-13/h2-10H,11H2,1H3,(H,16,18)/b15-10-
InChIKeyVUUKAQPSUCQJPF-GDNBJRDFSA-N
MW289.43 g/mol
LogP3.09
Rot. Bonds4

About 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 11666432) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID11666432
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCN(Cc1ccccc1)C(=S)N/N=C\c1cccs1
InChIInChI=1S/C14H15N3S2/c1-17(11-12-6-3-2-4-7-12)14(18)16-15-10-13-8-5-9-19-13/h2-10H,11H2,1H3,(H,16,18)/b15-10-
InChIKeyVUUKAQPSUCQJPF-GDNBJRDFSA-N
XLogP3.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11566945
1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11594561
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
3-phenyl-N-[(Z)-thiophen-2-ylmethylideneamino]propanamide
CID 5414238
2-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 15703243
4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride
CID 15965427
1,3-dibenzyl-1-methylthiourea
CID 3811555
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 9497459
1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 4166728
4-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 5335033
2-(4-hydroxyphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 26871383
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (CID 11666432) is 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is CN(Cc1ccccc1)C(=S)N/N=C\c1cccs1.
What is the InChIKey of 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is VUUKAQPSUCQJPF-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-17(11-12-6-3-2-4-7-12)14(18)16-15-10-13-8-5-9-19-13/h2-10H,11H2,1H3,(H,16,18)/b15-10-.
What are the key properties of 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 289.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 11666432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).