3-[(E)-benzylideneamino]-1,1-dimethylthiourea

C10H13N3S — CID 13297422

IUPAC3-[(E)-benzylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/c1ccccc1
InChIInChI=1S/C10H13N3S/c1-13(2)10(14)12-11-8-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,14)/b11-8+
InChIKeyHUIHABALNVOXJQ-DHZHZOJOSA-N
MW207.30 g/mol
LogP1.46
Rot. Bonds2

About 3-[(E)-benzylideneamino]-1,1-dimethylthiourea

3-[(E)-benzylideneamino]-1,1-dimethylthiourea (PubChem CID 13297422) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-[(E)-benzylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-benzylideneamino]-1,1-dimethylthiourea
PubChem CID13297422
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name3-[(E)-benzylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/c1ccccc1
InChIInChI=1S/C10H13N3S/c1-13(2)10(14)12-11-8-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,14)/b11-8+
InChIKeyHUIHABALNVOXJQ-DHZHZOJOSA-N
XLogP1.46
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea
CID 6399992
3-[(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 162669012
3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 154693229
N-(benzylideneamino)-2-methyliminopropanamide
CID 123683889
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea
CID 131990785
[(E)-benzylideneamino]urea
CID 6861419

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-benzylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-benzylideneamino]-1,1-dimethylthiourea (CID 13297422) is 3-[(E)-benzylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-benzylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-benzylideneamino]-1,1-dimethylthiourea is CN(C)C(=S)N/N=C/c1ccccc1.
What is the InChIKey of 3-[(E)-benzylideneamino]-1,1-dimethylthiourea?
The InChIKey is HUIHABALNVOXJQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H13N3S/c1-13(2)10(14)12-11-8-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,14)/b11-8+.
What are the key properties of 3-[(E)-benzylideneamino]-1,1-dimethylthiourea?
3-[(E)-benzylideneamino]-1,1-dimethylthiourea has a molecular weight of 207.30 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-benzylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 13297422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).