1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C15H21N3OS — CID 6910866

IUPAC1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCCCC)cc1
InChIInChI=1S/C15H21N3OS/c1-3-5-11-19-14-8-6-13(7-9-14)12-17-18-15(20)16-10-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3,(H2,16,18,20)/b17-12+
InChIKeyDEKZURSVDOKARH-SFQUDFHCSA-N
MW291.42 g/mol
LogP2.85
Rot. Bonds8

About 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6910866) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID6910866
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCCCC)cc1
InChIInChI=1S/C15H21N3OS/c1-3-5-11-19-14-8-6-13(7-9-14)12-17-18-15(20)16-10-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3,(H2,16,18,20)/b17-12+
InChIKeyDEKZURSVDOKARH-SFQUDFHCSA-N
XLogP2.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4194942
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6186411
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 6910866) is 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(OCCCC)cc1.
What is the InChIKey of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is DEKZURSVDOKARH-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-5-11-19-14-8-6-13(7-9-14)12-17-18-15(20)16-10-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3,(H2,16,18,20)/b17-12+.
What are the key properties of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 291.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6910866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).