1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea

C19H24N5S+ — CID 6343099

IUPAC1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea
SMILESNC(NC(=S)Nc1ccccc1)=[N+]1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23N5S/c20-18(22-19(25)21-17-9-5-2-6-10-17)24-13-11-23(12-14-24)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H3,20,21,22,25)/p+1
InChIKeyPZXUTGKIRFMUQK-UHFFFAOYSA-O
MW354.50 g/mol
LogP1.82
Rot. Bonds3

About 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea

1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea (PubChem CID 6343099) has the molecular formula C19H24N5S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea
PubChem CID6343099
Molecular FormulaC19H24N5S+
Molecular Weight354.50 g/mol
Exact Mass354.17
IUPAC Name1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea
SMILESNC(NC(=S)Nc1ccccc1)=[N+]1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23N5S/c20-18(22-19(25)21-17-9-5-2-6-10-17)24-13-11-23(12-14-24)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H3,20,21,22,25)/p+1
InChIKeyPZXUTGKIRFMUQK-UHFFFAOYSA-O
XLogP1.82
TPSA56.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-phenylthiourea
CID 154358323
[3-(morpholin-4-ylmethyl)phenyl]thiourea
CID 97033783
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-(3-ethylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea
CID 4152907
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
CID 10066740
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
CID 925579
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea?
The IUPAC name of 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea (CID 6343099) is 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea is NC(NC(=S)Nc1ccccc1)=[N+]1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea?
The InChIKey is PZXUTGKIRFMUQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N5S/c20-18(22-19(25)21-17-9-5-2-6-10-17)24-13-11-23(12-14-24)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H3,20,21,22,25)/p+1.
What are the key properties of 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea?
1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea has a molecular weight of 354.50 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea is sourced from PubChem (CID 6343099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).