1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea

C13H17Cl2N3OS — CID 110508390

IUPAC1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Cl)c(OCC(C)C)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3OS/c1-8(2)7-19-12-10(14)4-9(5-11(12)15)6-17-18-13(20)16-3/h4-6,8H,7H2,1-3H3,(H2,16,18,20)/b17-6+
InChIKeyKSFZEFIWEQCOCP-UBKPWBPPSA-N
MW334.27 g/mol
LogP3.46
Rot. Bonds5

About 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea

1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea (PubChem CID 110508390) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
PubChem CID110508390
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Cl)c(OCC(C)C)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3OS/c1-8(2)7-19-12-10(14)4-9(5-11(12)15)6-17-18-13(20)16-3/h4-6,8H,7H2,1-3H3,(H2,16,18,20)/b17-6+
InChIKeyKSFZEFIWEQCOCP-UBKPWBPPSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.46
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)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508385
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea
CID 110508373
N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methylmethanamine
CID 110507434
1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 18552644
[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168535319
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516269
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508577

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea (CID 110508390) is 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cc(Cl)c(OCC(C)C)c(Cl)c1.
What is the InChIKey of 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is KSFZEFIWEQCOCP-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/c1-8(2)7-19-12-10(14)4-9(5-11(12)15)6-17-18-13(20)16-3/h4-6,8H,7H2,1-3H3,(H2,16,18,20)/b17-6+.
What are the key properties of 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea?
1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 334.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 110508390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).