1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea

C10H11Cl2N3S — CID 6905153

IUPAC1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2N3S/c1-2-13-10(16)15-14-6-7-3-4-8(11)9(12)5-7/h3-6H,2H2,1H3,(H2,13,15,16)/b14-6+
InChIKeyRHAVHTSDYUVFPK-MKMNVTDBSA-N
MW276.19 g/mol
LogP2.81
Rot. Bonds3

About 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 6905153) has the molecular formula C10H11Cl2N3S and a molecular weight of 276.19 g/mol. Its IUPAC name is 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
PubChem CID6905153
Molecular FormulaC10H11Cl2N3S
Molecular Weight276.19 g/mol
Exact Mass275.01
IUPAC Name1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2N3S/c1-2-13-10(16)15-14-6-7-3-4-8(11)9(12)5-7/h3-6H,2H2,1H3,(H2,13,15,16)/b14-6+
InChIKeyRHAVHTSDYUVFPK-MKMNVTDBSA-N
XLogP2.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
CID 3910074
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
CID 6147753
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198
ethyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 6861622

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea (CID 6905153) is 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is RHAVHTSDYUVFPK-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H11Cl2N3S/c1-2-13-10(16)15-14-6-7-3-4-8(11)9(12)5-7/h3-6H,2H2,1H3,(H2,13,15,16)/b14-6+.
What are the key properties of 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 276.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6905153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).