1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea

C12H18N4S — CID 7728669

IUPAC1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H18N4S/c1-4-13-12(17)15-14-9-10-5-7-11(8-6-10)16(2)3/h5-9H,4H2,1-3H3,(H2,13,15,17)/b14-9+
InChIKeyXTWBJDQTZOUMMA-NTEUORMPSA-N
MW250.37 g/mol
LogP1.57
Rot. Bonds4

About 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea

1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 7728669) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
PubChem CID7728669
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H18N4S/c1-4-13-12(17)15-14-9-10-5-7-11(8-6-10)16(2)3/h5-9H,4H2,1-3H3,(H2,13,15,17)/b14-9+
InChIKeyXTWBJDQTZOUMMA-NTEUORMPSA-N
XLogP1.57
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
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-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 5410275
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 22613567
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
CID 6147753

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea (CID 7728669) is 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is XTWBJDQTZOUMMA-NTEUORMPSA-N. The full InChI is InChI=1S/C12H18N4S/c1-4-13-12(17)15-14-9-10-5-7-11(8-6-10)16(2)3/h5-9H,4H2,1-3H3,(H2,13,15,17)/b14-9+.
What are the key properties of 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea?
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 250.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 7728669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).