1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride

C14H23ClN4S — CID 53474619

IUPAC1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride
SMILESCCCCCNC(=S)Nc1ccc(/N=C(\C)N)cc1.Cl
InChIInChI=1S/C14H22N4S.ClH/c1-3-4-5-10-16-14(19)18-13-8-6-12(7-9-13)17-11(2)15;/h6-9H,3-5,10H2,1-2H3,(H2,15,17)(H2,16,18,19);1H
InChIKeyJTXHXMXVYVPMME-UHFFFAOYSA-N
MW314.89 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride

1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride (PubChem CID 53474619) has the molecular formula C14H23ClN4S and a molecular weight of 314.89 g/mol. Its IUPAC name is 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride
PubChem CID53474619
Molecular FormulaC14H23ClN4S
Molecular Weight314.89 g/mol
Exact Mass314.13
IUPAC Name1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride
SMILESCCCCCNC(=S)Nc1ccc(/N=C(\C)N)cc1.Cl
InChIInChI=1S/C14H22N4S.ClH/c1-3-4-5-10-16-14(19)18-13-8-6-12(7-9-13)17-11(2)15;/h6-9H,3-5,10H2,1-2H3,(H2,15,17)(H2,16,18,19);1H
InChIKeyJTXHXMXVYVPMME-UHFFFAOYSA-N
XLogP3.59
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.89
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride (CID 53474619) is 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride is CCCCCNC(=S)Nc1ccc(/N=C(\C)N)cc1.Cl.
What is the InChIKey of 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride?
The InChIKey is JTXHXMXVYVPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S.ClH/c1-3-4-5-10-16-14(19)18-13-8-6-12(7-9-13)17-11(2)15;/h6-9H,3-5,10H2,1-2H3,(H2,15,17)(H2,16,18,19);1H.
What are the key properties of 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride?
1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride has a molecular weight of 314.89 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethylideneamino)phenyl]-3-pentylthiourea;hydrochloride is sourced from PubChem (CID 53474619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).