1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea

C13H12ClN9S — CID 54581395

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C13H12ClN9S/c14-11-6-16-12(15)10(20-11)5-17-13(24)19-8-1-3-9(4-2-8)23-7-18-21-22-23/h1-4,6-7H,5H2,(H2,15,16)(H2,17,19,24)
InChIKeySQVKHWHCQUYWGV-UHFFFAOYSA-N
MW361.82 g/mol
LogP1.17
Rot. Bonds4

About 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea (PubChem CID 54581395) has the molecular formula C13H12ClN9S and a molecular weight of 361.82 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
PubChem CID54581395
Molecular FormulaC13H12ClN9S
Molecular Weight361.82 g/mol
Exact Mass361.06
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C13H12ClN9S/c14-11-6-16-12(15)10(20-11)5-17-13(24)19-8-1-3-9(4-2-8)23-7-18-21-22-23/h1-4,6-7H,5H2,(H2,15,16)(H2,17,19,24)
InChIKeySQVKHWHCQUYWGV-UHFFFAOYSA-N
XLogP1.17
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea
CID 21008637
benzyl N-[4-(tetrazol-1-yl)phenyl]carbamate
CID 122584873
2-(2-chlorophenyl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 8006243
3-chloro-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 43167870
(2S)-2-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 79022947
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
CID 7042982
N-[4-(tetrazol-1-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733239
4-[[4-(tetrazol-1-yl)anilino]methyl]phenol
CID 28621639
3-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61260719
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
2-naphthalen-2-yloxy-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 2579424
N-(4-propan-2-ylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2709032

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea (CID 54581395) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea is Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The InChIKey is SQVKHWHCQUYWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN9S/c14-11-6-16-12(15)10(20-11)5-17-13(24)19-8-1-3-9(4-2-8)23-7-18-21-22-23/h1-4,6-7H,5H2,(H2,15,16)(H2,17,19,24).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea has a molecular weight of 361.82 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea is sourced from PubChem (CID 54581395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).