1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

C27H34ClN3O3S — CID 3307954

IUPAC1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc(Cl)c(OCCOc2ccc(C3CCCCC3)cc2)c(OCC)c1
InChIInChI=1S/C27H34ClN3O3S/c1-3-14-29-27(35)31-30-19-20-17-24(28)26(25(18-20)32-4-2)34-16-15-33-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h3,10-13,17-19,21H,1,4-9,14-16H2,2H3,(H2,29,31,35)
InChIKeyFMKMTPYSCGLWGE-UHFFFAOYSA-N
MW516.11 g/mol
LogP6.23
Rot. Bonds12

About 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3307954) has the molecular formula C27H34ClN3O3S and a molecular weight of 516.11 g/mol. Its IUPAC name is 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID3307954
Molecular FormulaC27H34ClN3O3S
Molecular Weight516.11 g/mol
Exact Mass515.20
IUPAC Name1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc(Cl)c(OCCOc2ccc(C3CCCCC3)cc2)c(OCC)c1
InChIInChI=1S/C27H34ClN3O3S/c1-3-14-29-27(35)31-30-19-20-17-24(28)26(25(18-20)32-4-2)34-16-15-33-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h3,10-13,17-19,21H,1,4-9,14-16H2,2H3,(H2,29,31,35)
InChIKeyFMKMTPYSCGLWGE-UHFFFAOYSA-N
XLogP6.23
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.11
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 18552644
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 6300387
2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
2-[2-chloro-6-ethoxy-4-[(Z)-[[2-oxo-2-(prop-2-enylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989937
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851414
1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110341327

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (CID 3307954) is 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1cc(Cl)c(OCCOc2ccc(C3CCCCC3)cc2)c(OCC)c1.
What is the InChIKey of 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is FMKMTPYSCGLWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3S/c1-3-14-29-27(35)31-30-19-20-17-24(28)26(25(18-20)32-4-2)34-16-15-33-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h3,10-13,17-19,21H,1,4-9,14-16H2,2H3,(H2,29,31,35).
What are the key properties of 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 516.11 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3307954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).