1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea

C16H21N7S — CID 2214036

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea
SMILESCCNC(=S)N/C(=N\Cc1cccnc1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H21N7S/c1-4-18-16(24)23-14(19-10-13-6-5-7-17-9-13)22-15-20-11(2)8-12(3)21-15/h5-9H,4,10H2,1-3H3,(H3,18,19,20,21,22,23,24)
InChIKeyYFYITDQGYDJPPU-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.94
Rot. Bonds4

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea (PubChem CID 2214036) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea
PubChem CID2214036
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea
SMILESCCNC(=S)N/C(=N\Cc1cccnc1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H21N7S/c1-4-18-16(24)23-14(19-10-13-6-5-7-17-9-13)22-15-20-11(2)8-12(3)21-15/h5-9H,4,10H2,1-3H3,(H3,18,19,20,21,22,23,24)
InChIKeyYFYITDQGYDJPPU-UHFFFAOYSA-N
XLogP1.94
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea (CID 2214036) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea is CCNC(=S)N/C(=N\Cc1cccnc1)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea?
The InChIKey is YFYITDQGYDJPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S/c1-4-18-16(24)23-14(19-10-13-6-5-7-17-9-13)22-15-20-11(2)8-12(3)21-15/h5-9H,4,10H2,1-3H3,(H3,18,19,20,21,22,23,24).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea has a molecular weight of 343.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-ethylthiourea is sourced from PubChem (CID 2214036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).