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

C13H13N3S2 — CID 11566945

IUPAC1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCN(C(=S)N/N=C\c1cccs1)c1ccccc1
InChIInChI=1S/C13H13N3S2/c1-16(11-6-3-2-4-7-11)13(17)15-14-10-12-8-5-9-18-12/h2-10H,1H3,(H,15,17)/b14-10-
InChIKeyXTYVLJWSOVDJKO-UVTDQMKNSA-N
MW275.40 g/mol
LogP3.09
Rot. Bonds3

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

1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 11566945) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID11566945
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCN(C(=S)N/N=C\c1cccs1)c1ccccc1
InChIInChI=1S/C13H13N3S2/c1-16(11-6-3-2-4-7-11)13(17)15-14-10-12-8-5-9-18-12/h2-10H,1H3,(H,15,17)/b14-10-
InChIKeyXTYVLJWSOVDJKO-UVTDQMKNSA-N
XLogP3.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
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-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11666432
1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11594561
2-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 15703243
4-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 5335033
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
N-phenyl-N-(thiophen-2-ylmethylideneamino)aniline
CID 70556050
N-[(E)-thiophen-2-ylmethylideneamino]carbamate
CID 23220005
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5335834
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
(2R)-2-phenoxy-N-[(E)-thiophen-2-ylmethylideneamino]propanamide
CID 5396029
1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 119086278
3-phenyl-N-[(Z)-thiophen-2-ylmethylideneamino]propanamide
CID 5414238

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (CID 11566945) is 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is CN(C(=S)N/N=C\c1cccs1)c1ccccc1.
What is the InChIKey of 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is XTYVLJWSOVDJKO-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-16(11-6-3-2-4-7-11)13(17)15-14-10-12-8-5-9-18-12/h2-10H,1H3,(H,15,17)/b14-10-.
What are the key properties of 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 275.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 11566945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).